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CAS Num: 000094-46-2
SMILES : O=C(OCCC(C)C)c(cccc1)c1
CHEM : 1-Butanol, 3-methyl-, benzoate
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.72
Log Kow (Exper. database match) = 4.15
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.01 (Mean VP of Antoine & Grain methods)
BP (exp database): 261 deg C
VP (exp database): 1.42E-01 mm Hg (1.89E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.68
log Kow used: 4.15 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.791 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-004 atm-m3/mole (1.09E+001 Pa-m3/mole)
Group Method: 8.29E-005 atm-m3/mole (8.40E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.792E-004 atm-m3/mole (2.829E+001 Pa-m3/mole)
VP: 0.0151 mm Hg (source: MPBPVP)
WS: 13.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (exp database)
Log Kaw used: -2.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.505
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9583
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9365 (weeks )
Biowin4 (Primary Survey Model) : 3.8042 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5740
Biowin6 (MITI Non-Linear Model): 0.6943
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4760
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 6.505
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 7.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 6.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.6022 E-12 cm3/molecule-sec
Half-Life = 1.620 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.441 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.2E-006 (Junge-Pankow, Mackay avg)
6.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 623.3 L/kg (MCI method)
Log Koc: 2.795 (MCI method)
Koc : 1429 L/kg (Kow method)
Log Koc: 3.155 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.405 (BCF = 254.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8668 days (HL = 0.1359 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.750 (BCF = 56.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.750 (BAF = 56.26)
log Kow used: 4.15 (expkow database)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.21 hours
Half-Life from Model Lake : 238.5 hours (9.939 days)
Removal In Wastewater Treatment:
Total removal: 39.36 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.44 percent
Total to Air: 2.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.2 38.9 1000
Water 21.7 360 1000
Soil 74.6 720 1000
Sediment 0.511 3.24e+003 0
Persistence Time: 446 hr